(6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C42H36F2N6O6S2 — CID 57114921

About (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57114921) has the molecular formula C42H36F2N6O6S2 and a molecular weight of 822.92 g/mol. Its IUPAC name is (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57114921
• Molecular Formula: C42H36F2N6O6S2
• Molecular Weight: 822.92 g/mol
• Exact Mass: 822.21
• IUPAC Name: (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CN2CCc3ccccc3C2)CS(=O)[C@H]2C(NC(=O)C(=NOC(F)F)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C42H36F2N6O6S2/c43-40(44)56-48-33(32-24-57-41(45-32)47-42(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31)36(51)46-34-37(52)50-35(39(53)54)28(25-58(55)38(34)50)23-49-21-20-26-12-10-11-13-27(26)22-49/h1-19,24,34,38,40H,20-23,25H2,(H,45,47)(H,46,51)(H,53,54)/t34?,38-,58?/m0/s1
• InChIKey: WCRMFVJLLCBXBZ-XDIQVERRSA-N
• XLogP: 5.30
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.92
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57114921) is (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CN2CCc3ccccc3C2)CS(=O)[C@H]2C(NC(=O)C(=NOC(F)F)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WCRMFVJLLCBXBZ-XDIQVERRSA-N. The full InChI is InChI=1S/C42H36F2N6O6S2/c43-40(44)56-48-33(32-24-57-41(45-32)47-42(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31)36(51)46-34-37(52)50-35(39(53)54)28(25-58(55)38(34)50)23-49-21-20-26-12-10-11-13-27(26)22-49/h1-19,24,34,38,40H,20-23,25H2,(H,45,47)(H,46,51)(H,53,54)/t34?,38-,58?/m0/s1.

What are the key properties of (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 822.92 g/mol, XLogP of 5.30, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(difluoromethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57114921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).