(7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16ClN7O5S4 — CID 143957898

IUPAC(7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=C/S/C(=N\[H])SCSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)C2CC1
InChIInChI=1S/C16H16ClN7O5S4/c17-11-8(22-15(19)33-11)9(23-29)12(25)21-7-5-1-2-6(31-4-32-16(20)30-3-18)10(14(27)28)24(5)13(7)26/h3,5,7,18,20,29H,1-2,4H2,(H2,19,22)(H,21,25)(H,27,28)/b18-3+,20-16+,23-9-/t5?,7-/m0/s1
InChIKeyISHRSFXHHSHCFA-AWFKDZFFSA-N
MW550.07 g/mol
LogP2.04
Rot. Bonds8

About (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 143957898) has the molecular formula C16H16ClN7O5S4 and a molecular weight of 550.07 g/mol. Its IUPAC name is (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID143957898
Molecular FormulaC16H16ClN7O5S4
Molecular Weight550.07 g/mol
Exact Mass548.98
IUPAC Name(7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=C/S/C(=N\[H])SCSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)C2CC1
InChIInChI=1S/C16H16ClN7O5S4/c17-11-8(22-15(19)33-11)9(23-29)12(25)21-7-5-1-2-6(31-4-32-16(20)30-3-18)10(14(27)28)24(5)13(7)26/h3,5,7,18,20,29H,1-2,4H2,(H2,19,22)(H,21,25)(H,27,28)/b18-3+,20-16+,23-9-/t5?,7-/m0/s1
InChIKeyISHRSFXHHSHCFA-AWFKDZFFSA-N
XLogP2.04
TPSA205.91 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173070218
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172932893
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59541656
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87565467
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[4-(trifluoromethyl)thiadiazol-5-yl]sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59541573
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 89193670
(6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87390659
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135487831
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 75245941
(7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172953470
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87520925
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z,3E)-3-hydroxyiminoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139757633

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 143957898) is (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C/S/C(=N\[H])SCSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)C2CC1.
What is the InChIKey of (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ISHRSFXHHSHCFA-AWFKDZFFSA-N. The full InChI is InChI=1S/C16H16ClN7O5S4/c17-11-8(22-15(19)33-11)9(23-29)12(25)21-7-5-1-2-6(31-4-32-16(20)30-3-18)10(14(27)28)24(5)13(7)26/h3,5,7,18,20,29H,1-2,4H2,(H2,19,22)(H,21,25)(H,27,28)/b18-3+,20-16+,23-9-/t5?,7-/m0/s1.
What are the key properties of (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.07 g/mol, XLogP of 2.04, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(C-methanimidoylsulfanylcarbonimidoyl)sulfanylmethylsulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 143957898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).