N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide

C13H11ClN6O2S2 — CID 15050541

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cl)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C13H11ClN6O2S2/c1-22-7-3-2-5(14)9-8(7)18-13(24-9)19-10(21)6-4-23-12(17-6)20-11(15)16/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20)
InChIKeyQHPBQFZDPXBAIV-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.57
Rot. Bonds4

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide (PubChem CID 15050541) has the molecular formula C13H11ClN6O2S2 and a molecular weight of 382.86 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
PubChem CID15050541
Molecular FormulaC13H11ClN6O2S2
Molecular Weight382.86 g/mol
Exact Mass382.01
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cl)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C13H11ClN6O2S2/c1-22-7-3-2-5(14)9-8(7)18-13(24-9)19-10(21)6-4-23-12(17-6)20-11(15)16/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20)
InChIKeyQHPBQFZDPXBAIV-UHFFFAOYSA-N
XLogP2.57
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050549
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050531
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide
CID 43994698
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7590058
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(dimethylamino)benzamide
CID 7590088
4-benzoyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41073963
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082763
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43994655
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 7590122
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7590113
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7590117

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide (CID 15050541) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide is COc1ccc(Cl)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
The InChIKey is QHPBQFZDPXBAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O2S2/c1-22-7-3-2-5(14)9-8(7)18-13(24-9)19-10(21)6-4-23-12(17-6)20-11(15)16/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20).
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide has a molecular weight of 382.86 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).