(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide

C18H12N4O3S3 — CID 41056954

IUPAC(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1nc2c(ccc3nc(NC(=O)C4=C[C@H]5C=C([N+](=O)[O-])C=C[C@H]5S4)sc32)s1
InChIInChI=1S/C18H12N4O3S3/c1-8-19-15-13(26-8)5-3-11-16(15)28-18(20-11)21-17(23)14-7-9-6-10(22(24)25)2-4-12(9)27-14/h2-7,9,12H,1H3,(H,20,21,23)/t9-,12-/m1/s1
InChIKeyWWRSEKRPCDTFIH-BXKDBHETSA-N
MW428.52 g/mol
LogP4.50
Rot. Bonds3

About (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide

(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 41056954) has the molecular formula C18H12N4O3S3 and a molecular weight of 428.52 g/mol. Its IUPAC name is (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide
PubChem CID41056954
Molecular FormulaC18H12N4O3S3
Molecular Weight428.52 g/mol
Exact Mass428.01
IUPAC Name(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1nc2c(ccc3nc(NC(=O)C4=C[C@H]5C=C([N+](=O)[O-])C=C[C@H]5S4)sc32)s1
InChIInChI=1S/C18H12N4O3S3/c1-8-19-15-13(26-8)5-3-11-16(15)28-18(20-11)21-17(23)14-7-9-6-10(22(24)25)2-4-12(9)27-14/h2-7,9,12H,1H3,(H,20,21,23)/t9-,12-/m1/s1
InChIKeyWWRSEKRPCDTFIH-BXKDBHETSA-N
XLogP4.50
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide
CID 41056952
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 4110990
4-fluoro-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 3426312
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyridine-3-carboxamide
CID 121082936
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6156088
1-(3,5-dimethylphenyl)-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 121080529
1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 71549283
4-[cyclopentyl(methyl)sulfamoyl]-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 43947317
1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827360
2-(4-ethoxyphenyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)acetamide
CID 8719702
4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
CID 16823721
1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080536

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide (CID 41056954) is (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide is Cc1nc2c(ccc3nc(NC(=O)C4=C[C@H]5C=C([N+](=O)[O-])C=C[C@H]5S4)sc32)s1.
What is the InChIKey of (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is WWRSEKRPCDTFIH-BXKDBHETSA-N. The full InChI is InChI=1S/C18H12N4O3S3/c1-8-19-15-13(26-8)5-3-11-16(15)28-18(20-11)21-17(23)14-7-9-6-10(22(24)25)2-4-12(9)27-14/h2-7,9,12H,1H3,(H,20,21,23)/t9-,12-/m1/s1.
What are the key properties of (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide?
(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41056954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).