N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C15H15N3O2S2 — CID 4783568

IUPACN-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc3ccccc3s1)CS2
InChIInChI=1S/C15H15N3O2S2/c1-15-7-6-12(19)18(15)10(8-21-15)13(20)17-14-16-9-4-2-3-5-11(9)22-14/h2-5,10H,6-8H2,1H3,(H,16,17,20)
InChIKeyMQXIQZQVFXQRCT-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.69
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 4783568) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID4783568
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc3ccccc3s1)CS2
InChIInChI=1S/C15H15N3O2S2/c1-15-7-6-12(19)18(15)10(8-21-15)13(20)17-14-16-9-4-2-3-5-11(9)22-14/h2-5,10H,6-8H2,1H3,(H,16,17,20)
InChIKeyMQXIQZQVFXQRCT-UHFFFAOYSA-N
XLogP2.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 4783568) is N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1nc3ccccc3s1)CS2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is MQXIQZQVFXQRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-15-7-6-12(19)18(15)10(8-21-15)13(20)17-14-16-9-4-2-3-5-11(9)22-14/h2-5,10H,6-8H2,1H3,(H,16,17,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 4783568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).