N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide

C27H26ClN3O4S2 — CID 175388333

About N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide

N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide (PubChem CID 175388333) has the molecular formula C27H26ClN3O4S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide
• PubChem CID: 175388333
• Molecular Formula: C27H26ClN3O4S2
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.11
• IUPAC Name: N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide
• SMILES: CC(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2nc(C3(Cl)C=CC=C(c4ccccc4)C3)cs2)c1
• InChI: InChI=1S/C27H26ClN3O4S2/c1-18(2)37(34,35)22-12-6-10-20(14-22)25(33)29-16-24(32)31-26-30-23(17-36-26)27(28)13-7-11-21(15-27)19-8-4-3-5-9-19/h3-14,17-18H,15-16H2,1-2H3,(H,29,33)(H,30,31,32)
• InChIKey: SLQIOHITFMDTDM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide?

The IUPAC name of N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide (CID 175388333) is N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide.

What is the SMILES notation for N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide?

The canonical SMILES for N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2nc(C3(Cl)C=CC=C(c4ccccc4)C3)cs2)c1.

What is the InChIKey of N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide?

The InChIKey is SLQIOHITFMDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S2/c1-18(2)37(34,35)22-12-6-10-20(14-22)25(33)29-16-24(32)31-26-30-23(17-36-26)27(28)13-7-11-21(15-27)19-8-4-3-5-9-19/h3-14,17-18H,15-16H2,1-2H3,(H,29,33)(H,30,31,32).

What are the key properties of N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide?

N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide has a molecular weight of 556.11 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(1-chloro-5-phenylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 175388333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).