N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C24H17N5OS4 — CID 2347864

IUPACN-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(CSc4nc5ccccc5s4)cs3)cc12
InChIInChI=1S/C24H17N5OS4/c1-14-17-11-20(33-22(17)29(28-14)16-7-3-2-4-8-16)21(30)27-23-25-15(12-31-23)13-32-24-26-18-9-5-6-10-19(18)34-24/h2-12H,13H2,1H3,(H,25,27,30)
InChIKeyNALKKSCPFUMPED-UHFFFAOYSA-N
MW519.70 g/mol
LogP7.01
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2347864) has the molecular formula C24H17N5OS4 and a molecular weight of 519.70 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2347864
Molecular FormulaC24H17N5OS4
Molecular Weight519.70 g/mol
Exact Mass519.03
IUPAC NameN-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(CSc4nc5ccccc5s4)cs3)cc12
InChIInChI=1S/C24H17N5OS4/c1-14-17-11-20(33-22(17)29(28-14)16-7-3-2-4-8-16)21(30)27-23-25-15(12-31-23)13-32-24-26-18-9-5-6-10-19(18)34-24/h2-12H,13H2,1H3,(H,25,27,30)
InChIKeyNALKKSCPFUMPED-UHFFFAOYSA-N
XLogP7.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
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CID 29096780
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[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 2347864) is N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc(CSc4nc5ccccc5s4)cs3)cc12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NALKKSCPFUMPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS4/c1-14-17-11-20(33-22(17)29(28-14)16-7-3-2-4-8-16)21(30)27-23-25-15(12-31-23)13-32-24-26-18-9-5-6-10-19(18)34-24/h2-12H,13H2,1H3,(H,25,27,30).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 519.70 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2347864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).