N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H12F2N4O2S2 — CID 78875424

IUPACN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C19H12F2N4O2S2/c20-13-4-1-9(6-14(13)21)5-11-8-22-19(29-11)25-16(26)10-2-3-12-15(7-10)23-18(28)24-17(12)27/h1-4,6-8H,5H2,(H,22,25,26)(H2,23,24,27,28)
InChIKeyWWXPVOGHBGGVNC-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.16
Rot. Bonds4

About N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 78875424) has the molecular formula C19H12F2N4O2S2 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID78875424
Molecular FormulaC19H12F2N4O2S2
Molecular Weight430.46 g/mol
Exact Mass430.04
IUPAC NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C19H12F2N4O2S2/c20-13-4-1-9(6-14(13)21)5-11-8-22-19(29-11)25-16(26)10-2-3-12-15(7-10)23-18(28)24-17(12)27/h1-4,6-8H,5H2,(H,22,25,26)(H2,23,24,27,28)
InChIKeyWWXPVOGHBGGVNC-UHFFFAOYSA-N
XLogP4.16
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575721
3-(difluoromethoxy)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 78883572
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 24575712
3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide
CID 37038281
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 18229704
2-methoxyethyl 5-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78875429
4-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 51202299
N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 46968281
3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 37149025
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 78875424) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WWXPVOGHBGGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2S2/c20-13-4-1-9(6-14(13)21)5-11-8-22-19(29-11)25-16(26)10-2-3-12-15(7-10)23-18(28)24-17(12)27/h1-4,6-8H,5H2,(H,22,25,26)(H2,23,24,27,28).
What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78875424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).