N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C28H22BrClN4O2S3 — CID 165416081

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 165416081) has the molecular formula C28H22BrClN4O2S3 and a molecular weight of 658.07 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
• PubChem CID: 165416081
• Molecular Formula: C28H22BrClN4O2S3
• Molecular Weight: 658.07 g/mol
• Exact Mass: 655.98
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C28H22BrClN4O2S3/c1-15(24(35)32-27-31-21(14-37-27)16-6-8-17(29)9-7-16)38-28-33-25-23(20-4-2-3-5-22(20)39-25)26(36)34(28)19-12-10-18(30)11-13-19/h6-15H,2-5H2,1H3,(H,31,32,35)
• InChIKey: PEJNXHJQIKROEZ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 165416081) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is CC(Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

The InChIKey is PEJNXHJQIKROEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrClN4O2S3/c1-15(24(35)32-27-31-21(14-37-27)16-6-8-17(29)9-7-16)38-28-33-25-23(20-4-2-3-5-22(20)39-25)26(36)34(28)19-12-10-18(30)11-13-19/h6-15H,2-5H2,1H3,(H,31,32,35).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 658.07 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 165416081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).