(6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C54H44N7O7S4+ — CID 57185550

About (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57185550) has the molecular formula C54H44N7O7S4+ and a molecular weight of 1031.26 g/mol. Its IUPAC name is (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-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-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57185550
• Molecular Formula: C54H44N7O7S4+
• Molecular Weight: 1031.26 g/mol
• Exact Mass: 1030.22
• IUPAC Name: (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cccc2nc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOCC(=O)OC(c5ccccc5)c5ccccc5)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)sc21
• InChI: InChI=1S/C54H43N7O7S4/c1-60-29-17-28-40-49(60)72-53(56-40)71-32-36-31-69-50-44(48(64)61(50)45(36)51(65)66)57-47(63)43(59-67-30-42(62)68-46(34-18-7-2-8-19-34)35-20-9-3-10-21-35)41-33-70-52(55-41)58-54(37-22-11-4-12-23-37,38-24-13-5-14-25-38)39-26-15-6-16-27-39/h2-29,33,44,46,50H,30-32H2,1H3,(H2-,55,57,58,63,65,66)/p+1/t44?,50-/m0/s1
• InChIKey: OEYZMSMQONHZFT-BVKCOFCUSA-O
• XLogP: 8.57
• TPSA: 176.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.26
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-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-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57185550) is (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-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-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-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-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cccc2nc(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOCC(=O)OC(c5ccccc5)c5ccccc5)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)sc21.

What is the InChIKey of (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OEYZMSMQONHZFT-BVKCOFCUSA-O. The full InChI is InChI=1S/C54H43N7O7S4/c1-60-29-17-28-40-49(60)72-53(56-40)71-32-36-31-69-50-44(48(64)61(50)45(36)51(65)66)57-47(63)43(59-67-30-42(62)68-46(34-18-7-2-8-19-34)35-20-9-3-10-21-35)41-33-70-52(55-41)58-54(37-22-11-4-12-23-37,38-24-13-5-14-25-38)39-26-15-6-16-27-39/h2-29,33,44,46,50H,30-32H2,1H3,(H2-,55,57,58,63,65,66)/p+1/t44?,50-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1031.26 g/mol, XLogP of 8.57, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[5,4-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).