N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide

C24H20ClF2N5O2S2 — CID 145175486

About N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide

N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide (PubChem CID 145175486) has the molecular formula C24H20ClF2N5O2S2 and a molecular weight of 548.04 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
• PubChem CID: 145175486
• Molecular Formula: C24H20ClF2N5O2S2
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.07
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
• SMILES: CN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NSNc1cccc(Cl)c1)c1ccc2scnc2c1
• InChI: InChI=1S/C24H20ClF2N5O2S2/c1-32(19-5-6-22-20(12-19)28-13-35-22)23(33)21(9-14-7-16(26)11-17(27)8-14)29-24(34)31-36-30-18-4-2-3-15(25)10-18/h2-8,10-13,21,30H,9H2,1H3,(H2,29,31,34)
• InChIKey: WUUDDSBTWPRDKV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide (CID 145175486) is N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide is CN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NSNc1cccc(Cl)c1)c1ccc2scnc2c1.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?

The InChIKey is WUUDDSBTWPRDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2S2/c1-32(19-5-6-22-20(12-19)28-13-35-22)23(33)21(9-14-7-16(26)11-17(27)8-14)29-24(34)31-36-30-18-4-2-3-15(25)10-18/h2-8,10-13,21,30H,9H2,1H3,(H2,29,31,34).

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide?

N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide has a molecular weight of 548.04 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 145175486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).