N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide

C17H16N2O3S3 — CID 7595635

IUPACN-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
SMILESCSc1ccc2c(c1)s/c(=N\C(=O)c1cccc(S(C)(=O)=O)c1)n2C
InChIInChI=1S/C17H16N2O3S3/c1-19-14-8-7-12(23-2)10-15(14)24-17(19)18-16(20)11-5-4-6-13(9-11)25(3,21)22/h4-10H,1-3H3/b18-17-
InChIKeyRRNIXEMQFHHVLT-ZCXUNETKSA-N
MW392.53 g/mol
LogP3.11
Rot. Bonds3

About N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide

N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide (PubChem CID 7595635) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
PubChem CID7595635
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC NameN-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
SMILESCSc1ccc2c(c1)s/c(=N\C(=O)c1cccc(S(C)(=O)=O)c1)n2C
InChIInChI=1S/C17H16N2O3S3/c1-19-14-8-7-12(23-2)10-15(14)24-17(19)18-16(20)11-5-4-6-13(9-11)25(3,21)22/h4-10H,1-3H3/b18-17-
InChIKeyRRNIXEMQFHHVLT-ZCXUNETKSA-N
XLogP3.11
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 7553173
(NZ)-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937128
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
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612982
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
2,5-dichloro-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3563157
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 40996459
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4119286
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27602042
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The IUPAC name of N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide (CID 7595635) is N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide is CSc1ccc2c(c1)s/c(=N\C(=O)c1cccc(S(C)(=O)=O)c1)n2C.
What is the InChIKey of N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The InChIKey is RRNIXEMQFHHVLT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-19-14-8-7-12(23-2)10-15(14)24-17(19)18-16(20)11-5-4-6-13(9-11)25(3,21)22/h4-10H,1-3H3/b18-17-.
What are the key properties of N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide has a molecular weight of 392.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 7595635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).