2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide

C16H18N4O2S — CID 42111312

IUPAC2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)/N=c1\sc2c(C)ccc(OC)c2n1C
InChIInChI=1S/C16H18N4O2S/c1-5-20-11(8-9-17-20)15(21)18-16-19(3)13-12(22-4)7-6-10(2)14(13)23-16/h6-9H,5H2,1-4H3/b18-16-
InChIKeyPNRMEYQVJOZWBA-VLGSPTGOSA-N
MW330.41 g/mol
LogP2.51
Rot. Bonds3

About 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide

2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide (PubChem CID 42111312) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
PubChem CID42111312
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)/N=c1\sc2c(C)ccc(OC)c2n1C
InChIInChI=1S/C16H18N4O2S/c1-5-20-11(8-9-17-20)15(21)18-16-19(3)13-12(22-4)7-6-10(2)14(13)23-16/h6-9H,5H2,1-4H3/b18-16-
InChIKeyPNRMEYQVJOZWBA-VLGSPTGOSA-N
XLogP2.51
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide (CID 42111312) is 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide is CCn1nccc1C(=O)/N=c1\sc2c(C)ccc(OC)c2n1C.
What is the InChIKey of 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
The InChIKey is PNRMEYQVJOZWBA-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-5-20-11(8-9-17-20)15(21)18-16-19(3)13-12(22-4)7-6-10(2)14(13)23-16/h6-9H,5H2,1-4H3/b18-16-.
What are the key properties of 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide?
2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide is sourced from PubChem (CID 42111312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).