N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

C14H11N3O4S3 — CID 40892430

IUPACN-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2cccs2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H11N3O4S3/c1-2-7-16-11-6-5-10(17(18)19)9-12(11)23-14(16)15-24(20,21)13-4-3-8-22-13/h2-6,8-9H,1,7H2
InChIKeyPBBFQYCKMSLQEN-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.15
Rot. Bonds5

About N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 40892430) has the molecular formula C14H11N3O4S3 and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID40892430
Molecular FormulaC14H11N3O4S3
Molecular Weight381.46 g/mol
Exact Mass380.99
IUPAC NameN-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2cccs2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H11N3O4S3/c1-2-7-16-11-6-5-10(17(18)19)9-12(11)23-14(16)15-24(20,21)13-4-3-8-22-13/h2-6,8-9H,1,7H2
InChIKeyPBBFQYCKMSLQEN-UHFFFAOYSA-N
XLogP3.15
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892434
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938186
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892487
(NZ)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938177
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892331
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
CID 43943494

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 40892430) is N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is C=CCn1c(=NS(=O)(=O)c2cccs2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is PBBFQYCKMSLQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S3/c1-2-7-16-11-6-5-10(17(18)19)9-12(11)23-14(16)15-24(20,21)13-4-3-8-22-13/h2-6,8-9H,1,7H2.
What are the key properties of N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 381.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 40892430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).