N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide

C16H19N3O2S2 — CID 3238397

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
SMILESCn1/c(=N/C(=O)CSCC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C16H19N3O2S2/c1-18-12-6-2-3-7-13(12)23-16(18)17-14(20)10-22-11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16-
InChIKeyLTFHRRPAPBDZQT-MSUUIHNZSA-N
MW349.48 g/mol
LogP2.02
Rot. Bonds4

About N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide

N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide (PubChem CID 3238397) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
PubChem CID3238397
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
SMILESCn1/c(=N/C(=O)CSCC(=O)N2CCCC2)sc2ccccc21
InChIInChI=1S/C16H19N3O2S2/c1-18-12-6-2-3-7-13(12)23-16(18)17-14(20)10-22-11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16-
InChIKeyLTFHRRPAPBDZQT-MSUUIHNZSA-N
XLogP2.02
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Thiazolium, 4,5-dihydro-3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
CID 6449119
(E)-3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
CID 1731464
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 2999852
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3242753
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
3-Allyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3094418
3-Ethyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 1719670
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide (CID 3238397) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide is Cn1/c(=N/C(=O)CSCC(=O)N2CCCC2)sc2ccccc21.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide?
The InChIKey is LTFHRRPAPBDZQT-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-18-12-6-2-3-7-13(12)23-16(18)17-14(20)10-22-11-15(21)19-8-4-5-9-19/h2-3,6-7H,4-5,8-11H2,1H3/b17-16-.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide has a molecular weight of 349.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide is sourced from PubChem (CID 3238397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).