(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C17H20ClN3O3S — CID 95045757

IUPAC(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)[C@@]12CCC(=O)N1c1cc(Cl)ccc1S2
InChIInChI=1S/C17H20ClN3O3S/c1-10(2)15(23)19-7-8-20-16(24)17-6-5-14(22)21(17)12-9-11(18)3-4-13(12)25-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)(H,20,24)/t17-/m0/s1
InChIKeyAIDGGBQNICMNAM-KRWDZBQOSA-N
MW381.89 g/mol
LogP2.16
Rot. Bonds5

About (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 95045757) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID95045757
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)[C@@]12CCC(=O)N1c1cc(Cl)ccc1S2
InChIInChI=1S/C17H20ClN3O3S/c1-10(2)15(23)19-7-8-20-16(24)17-6-5-14(22)21(17)12-9-11(18)3-4-13(12)25-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)(H,20,24)/t17-/m0/s1
InChIKeyAIDGGBQNICMNAM-KRWDZBQOSA-N
XLogP2.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 75405429
2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 75417415
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
CID 120524064
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
(3-chlorophenyl)methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17480517
(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52500967
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-methyl-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 67609073
N-[(2,4-dichlorophenyl)methyl]-2-methyl-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 59303320

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 95045757) is (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is CC(C)C(=O)NCCNC(=O)[C@@]12CCC(=O)N1c1cc(Cl)ccc1S2.
What is the InChIKey of (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is AIDGGBQNICMNAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-10(2)15(23)19-7-8-20-16(24)17-6-5-14(22)21(17)12-9-11(18)3-4-13(12)25-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,23)(H,20,24)/t17-/m0/s1.
What are the key properties of (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 381.89 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 95045757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).