N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C30H25ClN4O3S2 — CID 11284755

About N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 11284755) has the molecular formula C30H25ClN4O3S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• PubChem CID: 11284755
• Molecular Formula: C30H25ClN4O3S2
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.11
• IUPAC Name: N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
• SMILES: COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=S)NC4c4ccccc45)n3)c2)cc1Cl
• InChI: InChI=1S/C30H25ClN4O3S2/c1-30(14-21-19-8-3-4-9-20(19)25(30)34-27(21)39)28(37)35-29-33-23(15-40-29)16-6-5-7-17(12-16)26(36)32-18-10-11-24(38-2)22(31)13-18/h3-13,15,21,25H,14H2,1-2H3,(H,32,36)(H,34,39)(H,33,35,37)
• InChIKey: DKIKEQPNTHZBQH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The IUPAC name of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 11284755) is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

What is the SMILES notation for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The canonical SMILES for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=S)NC4c4ccccc45)n3)c2)cc1Cl.

What is the InChIKey of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

The InChIKey is DKIKEQPNTHZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O3S2/c1-30(14-21-19-8-3-4-9-20(19)25(30)34-27(21)39)28(37)35-29-33-23(15-40-29)16-6-5-7-17(12-16)26(36)32-18-10-11-24(38-2)22(31)13-18/h3-13,15,21,25H,14H2,1-2H3,(H,32,36)(H,34,39)(H,33,35,37).

What are the key properties of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?

N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 589.14 g/mol, XLogP of 6.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 11284755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).