N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide

C20H12Cl2N2O3S — CID 4904458

IUPACN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C20H12Cl2N2O3S/c21-15-6-5-11(8-16(15)22)7-13-10-23-20(28-13)24-18(25)17-9-12-3-1-2-4-14(12)19(26)27-17/h1-6,8-10H,7H2,(H,23,24,25)
InChIKeySOEZAHOCAPXWEK-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.40
Rot. Bonds4

About N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide (PubChem CID 4904458) has the molecular formula C20H12Cl2N2O3S and a molecular weight of 431.30 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide
PubChem CID4904458
Molecular FormulaC20H12Cl2N2O3S
Molecular Weight431.30 g/mol
Exact Mass429.99
IUPAC NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C20H12Cl2N2O3S/c21-15-6-5-11(8-16(15)22)7-13-10-23-20(28-13)24-18(25)17-9-12-3-1-2-4-14(12)19(26)27-17/h1-6,8-10H,7H2,(H,23,24,25)
InChIKeySOEZAHOCAPXWEK-UHFFFAOYSA-N
XLogP5.40
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide
CID 4908129
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 18827701
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 23792381
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 25494557
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3497765
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 18827803
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 5025499
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 124938588
3-acetamido-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46535806
3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 23791817
(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
CID 25497837
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 30685113

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide (CID 4904458) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide is O=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide?
The InChIKey is SOEZAHOCAPXWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3S/c21-15-6-5-11(8-16(15)22)7-13-10-23-20(28-13)24-18(25)17-9-12-3-1-2-4-14(12)19(26)27-17/h1-6,8-10H,7H2,(H,23,24,25).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide?
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide has a molecular weight of 431.30 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4904458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).