N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide

C14H14N8O2S — CID 146032526

IUPACN-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(OCc3nn[nH]n3)c2)sc1C(=O)N=C(N)N
InChIInChI=1S/C14H14N8O2S/c1-7-11(12(23)18-14(15)16)25-13(17-7)8-3-2-4-9(5-8)24-6-10-19-21-22-20-10/h2-5H,6H2,1H3,(H4,15,16,18,23)(H,19,20,21,22)
InChIKeyCYVOWIPJBXJVAY-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.62
Rot. Bonds5

About N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide

N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 146032526) has the molecular formula C14H14N8O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID146032526
Molecular FormulaC14H14N8O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC NameN-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(OCc3nn[nH]n3)c2)sc1C(=O)N=C(N)N
InChIInChI=1S/C14H14N8O2S/c1-7-11(12(23)18-14(15)16)25-13(17-7)8-3-2-4-9(5-8)24-6-10-19-21-22-20-10/h2-5H,6H2,1H3,(H4,15,16,18,23)(H,19,20,21,22)
InChIKeyCYVOWIPJBXJVAY-UHFFFAOYSA-N
XLogP0.62
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.62
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'}

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Related Compounds

2-[1-[2-(3-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 171396657
4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991003
2-(dimethylamino)-1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 143281589
1-[4-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 107105066
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-one
CID 82302253
4-methyl-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 116887735
4-methyl-2-[4-[(3-methylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylate
CID 7745349
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058
ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate
CID 175364883
2-(3-ethoxyphenyl)-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 143281441
4-methyl-2-[4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20990595

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide (CID 146032526) is N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(OCc3nn[nH]n3)c2)sc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CYVOWIPJBXJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O2S/c1-7-11(12(23)18-14(15)16)25-13(17-7)8-3-2-4-9(5-8)24-6-10-19-21-22-20-10/h2-5H,6H2,1H3,(H4,15,16,18,23)(H,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide?
N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-2-[3-(2H-tetrazol-5-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146032526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).