N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

C21H17ClFN3O3S — CID 24556473

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)C3COc4ccc(Cl)cc4C3)n2)c(F)c1
InChIInChI=1S/C21H17ClFN3O3S/c1-11(27)24-15-3-4-16(17(23)8-15)18-10-30-21(25-18)26-20(28)13-6-12-7-14(22)2-5-19(12)29-9-13/h2-5,7-8,10,13H,6,9H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyRCNZQPKJSYYUOC-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.75
Rot. Bonds4

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 24556473) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID24556473
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)C3COc4ccc(Cl)cc4C3)n2)c(F)c1
InChIInChI=1S/C21H17ClFN3O3S/c1-11(27)24-15-3-4-16(17(23)8-15)18-10-30-21(25-18)26-20(28)13-6-12-7-14(22)2-5-19(12)29-9-13/h2-5,7-8,10,13H,6,9H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyRCNZQPKJSYYUOC-UHFFFAOYSA-N
XLogP4.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (CID 24556473) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)C3COc4ccc(Cl)cc4C3)n2)c(F)c1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is RCNZQPKJSYYUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c1-11(27)24-15-3-4-16(17(23)8-15)18-10-30-21(25-18)26-20(28)13-6-12-7-14(22)2-5-19(12)29-9-13/h2-5,7-8,10,13H,6,9H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 24556473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).