1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide

C17H20N4O3S3 — CID 42111603

IUPAC1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCSC)n1
InChIInChI=1S/C17H20N4O3S3/c1-4-20-8-7-13(19-20)16(22)18-17-21(9-10-25-2)14-6-5-12(27(3,23)24)11-15(14)26-17/h5-8,11H,4,9-10H2,1-3H3/b18-17-
InChIKeyKIDFSPHDJVDWMQ-ZCXUNETKSA-N
MW424.57 g/mol
LogP2.43
Rot. Bonds6

About 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide

1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide (PubChem CID 42111603) has the molecular formula C17H20N4O3S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
PubChem CID42111603
Molecular FormulaC17H20N4O3S3
Molecular Weight424.57 g/mol
Exact Mass424.07
IUPAC Name1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCSC)n1
InChIInChI=1S/C17H20N4O3S3/c1-4-20-8-7-13(19-20)16(22)18-17-21(9-10-25-2)14-6-5-12(27(3,23)24)11-15(14)26-17/h5-8,11H,4,9-10H2,1-3H3/b18-17-
InChIKeyKIDFSPHDJVDWMQ-ZCXUNETKSA-N
XLogP2.43
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125515
4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125503
1-ethyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
CID 42111601
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 41125539

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide (CID 42111603) is 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide is CCn1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCSC)n1.
What is the InChIKey of 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide?
The InChIKey is KIDFSPHDJVDWMQ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N4O3S3/c1-4-20-8-7-13(19-20)16(22)18-17-21(9-10-25-2)14-6-5-12(27(3,23)24)11-15(14)26-17/h5-8,11H,4,9-10H2,1-3H3/b18-17-.
What are the key properties of 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide?
1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide is sourced from PubChem (CID 42111603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).