(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H17N3O2S2 — CID 7611960

IUPAC(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1/c(=N/C(=O)[C@@H]2CCCN2C(=O)c2cccs2)sc2ccccc21
InChIInChI=1S/C18H17N3O2S2/c1-20-12-6-2-3-8-14(12)25-18(20)19-16(22)13-7-4-10-21(13)17(23)15-9-5-11-24-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3/b19-18-/t13-/m0/s1
InChIKeyBPPFPGOFRBOHQN-UNQMGURYSA-N
MW371.49 g/mol
LogP3.03
Rot. Bonds2

About (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 7611960) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID7611960
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1/c(=N/C(=O)[C@@H]2CCCN2C(=O)c2cccs2)sc2ccccc21
InChIInChI=1S/C18H17N3O2S2/c1-20-12-6-2-3-8-14(12)25-18(20)19-16(22)13-7-4-10-21(13)17(23)15-9-5-11-24-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3/b19-18-/t13-/m0/s1
InChIKeyBPPFPGOFRBOHQN-UNQMGURYSA-N
XLogP3.03
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-(2-thienyl)ethyl]-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
CID 2816743
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophenecarboxamide
CID 3588669
2-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 3241235
N-methyl-2-[2-(methylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]-N-phenylacetamide
CID 49813068
(E)-N-(6-acetamido-3-methylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 2159233
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5162392
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7247575
(Z)-N-(3-(2-ethoxyethyl)-6-fluorobenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 3288326
(E)-N-(3-ethyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 3371125
(Z)-ethyl 2-(6-fluoro-2-((thiophene-2-carbonyl)imino)benzo[d]thiazol-3(2H)-yl)acetate
CID 3380681
(2E,NE)-N-(3-ethyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 3445350
(Z)-N-(3-allyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 3633065

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 7611960) is (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cn1/c(=N/C(=O)[C@@H]2CCCN2C(=O)c2cccs2)sc2ccccc21.
What is the InChIKey of (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BPPFPGOFRBOHQN-UNQMGURYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-20-12-6-2-3-8-14(12)25-18(20)19-16(22)13-7-4-10-21(13)17(23)15-9-5-11-24-15/h2-3,5-6,8-9,11,13H,4,7,10H2,1H3/b19-18-/t13-/m0/s1.
What are the key properties of (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7611960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).