(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C19H15N3O2S2 — CID 51573787

IUPAC(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)sc2c1
InChIInChI=1S/C19H15N3O2S2/c1-11-6-7-12-15(10-11)25-18(20-12)21-17(24)19-9-8-16(23)22(19)13-4-2-3-5-14(13)26-19/h2-7,10H,8-9H2,1H3,(H,20,21,24)/t19-/m0/s1
InChIKeyKYYUSFCVQPCDMP-IBGZPJMESA-N
MW381.48 g/mol
LogP4.17
Rot. Bonds2

About (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 51573787) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID51573787
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)sc2c1
InChIInChI=1S/C19H15N3O2S2/c1-11-6-7-12-15(10-11)25-18(20-12)21-17(24)19-9-8-16(23)22(19)13-4-2-3-5-14(13)26-19/h2-7,10H,8-9H2,1H3,(H,20,21,24)/t19-/m0/s1
InChIKeyKYYUSFCVQPCDMP-IBGZPJMESA-N
XLogP4.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51535561
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573706
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351076
(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52539866
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953641
N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55497394
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 51573787) is (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is Cc1ccc2nc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)sc2c1.
What is the InChIKey of (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is KYYUSFCVQPCDMP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-11-6-7-12-15(10-11)25-18(20-12)21-17(24)19-9-8-16(23)22(19)13-4-2-3-5-14(13)26-19/h2-7,10H,8-9H2,1H3,(H,20,21,24)/t19-/m0/s1.
What are the key properties of (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 51573787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).