2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride

C18H15ClN6OS2 — CID 45260462

IUPAC2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NC(N)=Nc1nc(C(=O)Nc2nc3cccc(-c4ccccc4)c3s2)cs1
InChIInChI=1S/C18H14N6OS2.ClH/c19-16(20)24-17-22-13(9-26-17)15(25)23-18-21-12-8-4-7-11(14(12)27-18)10-5-2-1-3-6-10;/h1-9H,(H,21,23,25)(H4,19,20,22,24);1H
InChIKeyADVSEAPDECHORW-UHFFFAOYSA-N
MW430.95 g/mol
LogP4.00
Rot. Bonds4

About 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride

2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 45260462) has the molecular formula C18H15ClN6OS2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID45260462
Molecular FormulaC18H15ClN6OS2
Molecular Weight430.95 g/mol
Exact Mass430.04
IUPAC Name2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NC(N)=Nc1nc(C(=O)Nc2nc3cccc(-c4ccccc4)c3s2)cs1
InChIInChI=1S/C18H14N6OS2.ClH/c19-16(20)24-17-22-13(9-26-17)15(25)23-18-21-12-8-4-7-11(14(12)27-18)10-5-2-1-3-6-10;/h1-9H,(H,21,23,25)(H4,19,20,22,24);1H
InChIKeyADVSEAPDECHORW-UHFFFAOYSA-N
XLogP4.00
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45264315
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260459
2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050494
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541
2-(diaminomethylideneamino)-N-(5-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050501
2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18323037
2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050549
2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050531
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51205846
2-(4-chlorophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24649178
2-(furan-2-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 36808320

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 45260462) is 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NC(N)=Nc1nc(C(=O)Nc2nc3cccc(-c4ccccc4)c3s2)cs1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is ADVSEAPDECHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS2.ClH/c19-16(20)24-17-22-13(9-26-17)15(25)23-18-21-12-8-4-7-11(14(12)27-18)10-5-2-1-3-6-10;/h1-9H,(H,21,23,25)(H4,19,20,22,24);1H.
What are the key properties of 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 430.95 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45260462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).