N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide

C17H18N4OS — CID 43943217

IUPACN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H18N4OS/c1-5-7-21-13-10-11(2)9-12(3)14(13)23-17(21)19-16(22)15-18-6-8-20(15)4/h5-6,8-10H,1,7H2,2-4H3/b19-17-
InChIKeyVXNHUMNHVQTCEF-ZPHPHTNESA-N
MW326.43 g/mol
LogP2.98
Rot. Bonds3

About N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide (PubChem CID 43943217) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
PubChem CID43943217
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H18N4OS/c1-5-7-21-13-10-11(2)9-12(3)14(13)23-17(21)19-16(22)15-18-6-8-20(15)4/h5-6,8-10H,1,7H2,2-4H3/b19-17-
InChIKeyVXNHUMNHVQTCEF-ZPHPHTNESA-N
XLogP2.98
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 43943379
CID 43943379
CID 43943487
CID 43943487
CID 43945748
CID 43945748
CID 43945883
CID 43945883
CID 43945910
CID 43945910
CID 139539504
CID 139539504
CID 43938179
CID 43938179
CID 43938368
CID 43938368
CID 43938449
CID 43938449
CID 43940816
CID 43940816
CID 43940843
CID 43940843
CID 43940870
CID 43940870

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide (CID 43943217) is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide is C=CCn1/c(=N/C(=O)c2nccn2C)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The InChIKey is VXNHUMNHVQTCEF-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18N4OS/c1-5-7-21-13-10-11(2)9-12(3)14(13)23-17(21)19-16(22)15-18-6-8-20(15)4/h5-6,8-10H,1,7H2,2-4H3/b19-17-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide has a molecular weight of 326.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 43943217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).