N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide

C14H18N2O3S2 — CID 3241787

IUPACN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C
InChIInChI=1S/C14H18N2O3S2/c1-4-5-6-13(17)15-14-16(2)11-8-7-10(21(3,18)19)9-12(11)20-14/h7-9H,4-6H2,1-3H3/b15-14-
InChIKeyLRPUGRUADGIQIL-PFONDFGASA-N
MW326.44 g/mol
LogP2.26
Rot. Bonds4

About N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide

N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide (PubChem CID 3241787) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide.

Molecular Properties

Compound NameN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide
PubChem CID3241787
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C
InChIInChI=1S/C14H18N2O3S2/c1-4-5-6-13(17)15-14-16(2)11-8-7-10(21(3,18)19)9-12(11)20-14/h7-9H,4-6H2,1-3H3/b15-14-
InChIKeyLRPUGRUADGIQIL-PFONDFGASA-N
XLogP2.26
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3245907
(E)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(phenylsulfonyl)acetamide
CID 18573226
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(phenylsulfonyl)acetamide
CID 18573234
3-(benzenesulfonyl)-N-[(2E)-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propanamide
CID 24892236
N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 656374
2-(benzenesulfonyl)-N-[(2Z)-6-methanesulfonyl-3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]acetamide
CID 16799806
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 2151144
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-(phenylsulfonyl)propanamide
CID 7153848
(Z)-3-(phenylsulfonyl)-N-(3-propyl-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)propanamide
CID 16805780
(E)-2-((4-fluorophenyl)sulfonyl)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 18573240
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-((4-fluorophenyl)sulfonyl)propanamide
CID 18573210

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide?
The IUPAC name of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide (CID 3241787) is N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide.
What is the SMILES notation for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide?
The canonical SMILES for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide is CCCCC(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C.
What is the InChIKey of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide?
The InChIKey is LRPUGRUADGIQIL-PFONDFGASA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-4-5-6-13(17)15-14-16(2)11-8-7-10(21(3,18)19)9-12(11)20-14/h7-9H,4-6H2,1-3H3/b15-14-.
What are the key properties of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide?
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide has a molecular weight of 326.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)pentanamide is sourced from PubChem (CID 3241787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).