1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide

C17H19N3OS3 — CID 3746072

IUPAC1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
SMILESCC(C)SCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1
InChIInChI=1S/C17H19N3OS3/c1-11(2)22-7-8-23-16-20-13-4-3-12(9-14(13)24-16)19-15(21)17(10-18)5-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,19,21)
InChIKeyFLPIHYAHZZSRAD-UHFFFAOYSA-N
MW377.56 g/mol
LogP4.77
Rot. Bonds7

About 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide

1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide (PubChem CID 3746072) has the molecular formula C17H19N3OS3 and a molecular weight of 377.56 g/mol. Its IUPAC name is 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
PubChem CID3746072
Molecular FormulaC17H19N3OS3
Molecular Weight377.56 g/mol
Exact Mass377.07
IUPAC Name1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
SMILESCC(C)SCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1
InChIInChI=1S/C17H19N3OS3/c1-11(2)22-7-8-23-16-20-13-4-3-12(9-14(13)24-16)19-15(21)17(10-18)5-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,19,21)
InChIKeyFLPIHYAHZZSRAD-UHFFFAOYSA-N
XLogP4.77
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3275685
1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
CID 3740552
2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 3731022
[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
CID 3717991
N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
CID 3316015
1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 5193439
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
CID 14348930
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide (CID 3746072) is 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide is CC(C)SCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1.
What is the InChIKey of 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?
The InChIKey is FLPIHYAHZZSRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS3/c1-11(2)22-7-8-23-16-20-13-4-3-12(9-14(13)24-16)19-15(21)17(10-18)5-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,19,21).
What are the key properties of 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?
1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide has a molecular weight of 377.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 3746072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).