N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C18H14N4O2S3 — CID 42208698

About N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42208698) has the molecular formula C18H14N4O2S3 and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 42208698
• Molecular Formula: C18H14N4O2S3
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.03
• IUPAC Name: N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C18H14N4O2S3/c23-15(21-18-20-12-4-1-2-5-13(12)27-18)8-7-11-10-26-17(19-11)22-16(24)14-6-3-9-25-14/h1-6,9-10H,7-8H2,(H,19,22,24)(H,20,21,23)
• InChIKey: GPLKBHXRFNHCPT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42208698) is N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1nc2ccccc2s1.

What is the InChIKey of N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is GPLKBHXRFNHCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S3/c23-15(21-18-20-12-4-1-2-5-13(12)27-18)8-7-11-10-26-17(19-11)22-16(24)14-6-3-9-25-14/h1-6,9-10H,7-8H2,(H,19,22,24)(H,20,21,23).

What are the key properties of N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).