N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C28H20BrN3O2S2 — CID 19712249

About N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19712249) has the molecular formula C28H20BrN3O2S2 and a molecular weight of 574.53 g/mol. Its IUPAC name is N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 19712249
• Molecular Formula: C28H20BrN3O2S2
• Molecular Weight: 574.53 g/mol
• Exact Mass: 573.02
• IUPAC Name: N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: O=C(CSc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C28H20BrN3O2S2/c29-22-9-7-19(8-10-22)25-16-36-28(31-25)32-26(33)17-35-24-13-11-23(12-14-24)30-27(34)21-6-5-18-3-1-2-4-20(18)15-21/h1-16H,17H2,(H,30,34)(H,31,32,33)
• InChIKey: GGQFRLDADDDSSK-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19712249) is N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(CSc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)Nc1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is GGQFRLDADDDSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O2S2/c29-22-9-7-19(8-10-22)25-16-36-28(31-25)32-26(33)17-35-24-13-11-23(12-14-24)30-27(34)21-6-5-18-3-1-2-4-20(18)15-21/h1-16H,17H2,(H,30,34)(H,31,32,33).

What are the key properties of N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19712249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).