N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H17BrN2O3S — CID 43836812

IUPACN-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1nc(NC(=O)C2Cc3ccccc3C(=O)O2)sc1Cc1cccc(Br)c1
InChIInChI=1S/C21H17BrN2O3S/c1-12-18(10-13-5-4-7-15(22)9-13)28-21(23-12)24-19(25)17-11-14-6-2-3-8-16(14)20(26)27-17/h2-9,17H,10-11H2,1H3,(H,23,24,25)
InChIKeyVRHCVPBGOSAZGN-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.53
Rot. Bonds4

About N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 43836812) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID43836812
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC NameN-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1nc(NC(=O)C2Cc3ccccc3C(=O)O2)sc1Cc1cccc(Br)c1
InChIInChI=1S/C21H17BrN2O3S/c1-12-18(10-13-5-4-7-15(22)9-13)28-21(23-12)24-19(25)17-11-14-6-2-3-8-16(14)20(26)27-17/h2-9,17H,10-11H2,1H3,(H,23,24,25)
InChIKeyVRHCVPBGOSAZGN-UHFFFAOYSA-N
XLogP4.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 43836812) is N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1nc(NC(=O)C2Cc3ccccc3C(=O)O2)sc1Cc1cccc(Br)c1.
What is the InChIKey of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is VRHCVPBGOSAZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-12-18(10-13-5-4-7-15(22)9-13)28-21(23-12)24-19(25)17-11-14-6-2-3-8-16(14)20(26)27-17/h2-9,17H,10-11H2,1H3,(H,23,24,25).
What are the key properties of N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 457.35 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 43836812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).