(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H31N9O6S3 — CID 54366925

IUPAC(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)C)c3csc(NC=O)n3)[C@@H]2SC1
InChIInChI=1S/C24H31N9O6S3/c1-4-5-6-7-8-32-24(28-30-31-32)42-10-14-9-40-21-17(20(36)33(21)18(14)22(37)38)27-19(35)16(29-39-13(2)3)15-11-41-23(26-15)25-12-34/h11-13,17,21H,4-10H2,1-3H3,(H,27,35)(H,37,38)(H,25,26,34)/t17?,21-/m0/s1
InChIKeyUQKZEARKZZLSSO-LFABVHOISA-N
MW637.77 g/mol
LogP1.94
Rot. Bonds16

About (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54366925) has the molecular formula C24H31N9O6S3 and a molecular weight of 637.77 g/mol. Its IUPAC name is (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54366925
Molecular FormulaC24H31N9O6S3
Molecular Weight637.77 g/mol
Exact Mass637.16
IUPAC Name(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)C)c3csc(NC=O)n3)[C@@H]2SC1
InChIInChI=1S/C24H31N9O6S3/c1-4-5-6-7-8-32-24(28-30-31-32)42-10-14-9-40-21-17(20(36)33(21)18(14)22(37)38)27-19(35)16(29-39-13(2)3)15-11-41-23(26-15)25-12-34/h11-13,17,21H,4-10H2,1-3H3,(H,27,35)(H,37,38)(H,25,26,34)/t17?,21-/m0/s1
InChIKeyUQKZEARKZZLSSO-LFABVHOISA-N
XLogP1.94
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(1-propyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88706053
(6S)-3-(carbamoyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54433325
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(2-formyloxyethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88659733
(6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410335
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131715302
(6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88668379
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88724218
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]iminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712380
(6R,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131716721
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154442761
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88747794
(6R)-7-[[2-(2-ethoxyethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154410334

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54366925) is (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)C)c3csc(NC=O)n3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UQKZEARKZZLSSO-LFABVHOISA-N. The full InChI is InChI=1S/C24H31N9O6S3/c1-4-5-6-7-8-32-24(28-30-31-32)42-10-14-9-40-21-17(20(36)33(21)18(14)22(37)38)27-19(35)16(29-39-13(2)3)15-11-41-23(26-15)25-12-34/h11-13,17,21H,4-10H2,1-3H3,(H,27,35)(H,37,38)(H,25,26,34)/t17?,21-/m0/s1.
What are the key properties of (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 637.77 g/mol, XLogP of 1.94, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-[(1-hexyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54366925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).