N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide

C18H14BrN5OS — CID 55845141

IUPACN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCc1cc(Cc2cnc(NC(=O)c3ccc4n[nH]nc4c3)s2)ccc1Br
InChIInChI=1S/C18H14BrN5OS/c1-10-6-11(2-4-14(10)19)7-13-9-20-18(26-13)21-17(25)12-3-5-15-16(8-12)23-24-22-15/h2-6,8-9H,7H2,1H3,(H,20,21,25)(H,22,23,24)
InChIKeyTVBCQZVIFHOVLV-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.33
Rot. Bonds4

About N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide

N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 55845141) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID55845141
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC NameN-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCc1cc(Cc2cnc(NC(=O)c3ccc4n[nH]nc4c3)s2)ccc1Br
InChIInChI=1S/C18H14BrN5OS/c1-10-6-11(2-4-14(10)19)7-13-9-20-18(26-13)21-17(25)12-3-5-15-16(8-12)23-24-22-15/h2-6,8-9H,7H2,1H3,(H,20,21,25)(H,22,23,24)
InChIKeyTVBCQZVIFHOVLV-UHFFFAOYSA-N
XLogP4.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387
4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 55845271
3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122093549
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 24628797
4-amino-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119295773
N-[2-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55843482
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55993312
4-bromo-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 2130333
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
CID 60515117
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
CID 55880655
3-acetamido-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46535806

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide (CID 55845141) is N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide is Cc1cc(Cc2cnc(NC(=O)c3ccc4n[nH]nc4c3)s2)ccc1Br.
What is the InChIKey of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is TVBCQZVIFHOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-10-6-11(2-4-14(10)19)7-13-9-20-18(26-13)21-17(25)12-3-5-15-16(8-12)23-24-22-15/h2-6,8-9H,7H2,1H3,(H,20,21,25)(H,22,23,24).
What are the key properties of N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 428.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 55845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).