N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide

C17H16N2O3S — CID 110440714

IUPACN-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCc1csc(CCCNC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C17H16N2O3S/c1-11-10-23-15(19-11)7-4-8-18-16(20)13-9-12-5-2-3-6-14(12)22-17(13)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,18,20)
InChIKeyJFBJTVRUTMHWNJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.92
Rot. Bonds5

About N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide

N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide (PubChem CID 110440714) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
PubChem CID110440714
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCc1csc(CCCNC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C17H16N2O3S/c1-11-10-23-15(19-11)7-4-8-18-16(20)13-9-12-5-2-3-6-14(12)22-17(13)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,18,20)
InChIKeyJFBJTVRUTMHWNJ-UHFFFAOYSA-N
XLogP2.92
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]chromene-3-carboxamide
CID 49357043
2-chloro-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide
CID 110441971
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110743007
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
CID 46993886
N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 90866689
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 108737563
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
CID 46514997
N-[(5-acetyl-6-methyl-2-pyridinyl)methyl]-2-oxochromene-3-carboxamide
CID 75435887
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
3-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyridine-4-carboxamide
CID 118762993

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide (CID 110440714) is N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide is Cc1csc(CCCNC(=O)c2cc3ccccc3oc2=O)n1.
What is the InChIKey of N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide?
The InChIKey is JFBJTVRUTMHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-10-23-15(19-11)7-4-8-18-16(20)13-9-12-5-2-3-6-14(12)22-17(13)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,18,20).
What are the key properties of N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide?
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 110440714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).