2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide

C16H15ClN4O6S2 — CID 145179285

IUPAC2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide
SMILESO=CC12OC(=O)CC1CSC1C(NC(=O)Cc3csc(NC(=O)CCl)n3)C(=O)N12
InChIInChI=1S/C16H15ClN4O6S2/c17-3-10(24)20-15-18-8(5-29-15)2-9(23)19-12-13(26)21-14(12)28-4-7-1-11(25)27-16(7,21)6-22/h5-7,12,14H,1-4H2,(H,19,23)(H,18,20,24)
InChIKeyUHGWEIXWLXEOFF-UHFFFAOYSA-N
MW458.91 g/mol
LogP-0.28
Rot. Bonds6

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide (PubChem CID 145179285) has the molecular formula C16H15ClN4O6S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide
PubChem CID145179285
Molecular FormulaC16H15ClN4O6S2
Molecular Weight458.91 g/mol
Exact Mass458.01
IUPAC Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide
SMILESO=CC12OC(=O)CC1CSC1C(NC(=O)Cc3csc(NC(=O)CCl)n3)C(=O)N12
InChIInChI=1S/C16H15ClN4O6S2/c17-3-10(24)20-15-18-8(5-29-15)2-9(23)19-12-13(26)21-14(12)28-4-7-1-11(25)27-16(7,21)6-22/h5-7,12,14H,1-4H2,(H,19,23)(H,18,20,24)
InChIKeyUHGWEIXWLXEOFF-UHFFFAOYSA-N
XLogP-0.28
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-oxoazetidin-3-yl)acetamide
CID 13212056
2-chloro-N-[4-(2-oxoethyl)-1,3-thiazol-2-yl]acetamide
CID 54546949
sodium (1R,4R,5R,8R)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700642
sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700643
(1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid
CID 57075954
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 135193922
sodium (6R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88703181
(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117598
tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139839521
(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54242035
(4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23315720
2-[(2S,3R)-3-[[2-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-4-oxoazetidin-2-yl]sulfanylacetamide
CID 56632120

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide (CID 145179285) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide is O=CC12OC(=O)CC1CSC1C(NC(=O)Cc3csc(NC(=O)CCl)n3)C(=O)N12.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide?
The InChIKey is UHGWEIXWLXEOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O6S2/c17-3-10(24)20-15-18-8(5-29-15)2-9(23)19-12-13(26)21-14(12)28-4-7-1-11(25)27-16(7,21)6-22/h5-7,12,14H,1-4H2,(H,19,23)(H,18,20,24).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide?
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide has a molecular weight of 458.91 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide is sourced from PubChem (CID 145179285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).