2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C30H34N4O6S — CID 75491850

About 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 75491850) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 75491850
• Molecular Formula: C30H34N4O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc4c(s3)CCCC4)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C30H34N4O6S/c1-16(35)32-20-11-9-17-13-24(38-2)28(39-3)29(40-4)27(17)18-10-12-21(23(36)14-19(18)20)31-15-26(37)34-30-33-22-7-5-6-8-25(22)41-30/h10,12-14,20H,5-9,11,15H2,1-4H3,(H,31,36)(H,32,35)(H,33,34,37)/t20-/m0/s1
• InChIKey: QWKUVCSKODAGDQ-FQEVSTJZSA-N
• XLogP: 4.25
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 75491850) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc4c(s3)CCCC4)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is QWKUVCSKODAGDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-16(35)32-20-11-9-17-13-24(38-2)28(39-3)29(40-4)27(17)18-10-12-21(23(36)14-19(18)20)31-15-26(37)34-30-33-22-7-5-6-8-25(22)41-30/h10,12-14,20H,5-9,11,15H2,1-4H3,(H,31,36)(H,32,35)(H,33,34,37)/t20-/m0/s1.

What are the key properties of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 578.69 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 75491850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).