1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea

C22H18ClN3O2S — CID 121082762

IUPAC1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(Cl)c2sc(NC(=O)NC(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C22H18ClN3O2S/c1-28-17-13-12-16(23)20-19(17)25-22(29-20)26-21(27)24-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H2,24,25,26,27)
InChIKeyPHFSRSVSGZSPCN-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.87
Rot. Bonds5

About 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea

1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 121082762) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea
PubChem CID121082762
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(Cl)c2sc(NC(=O)NC(c3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C22H18ClN3O2S/c1-28-17-13-12-16(23)20-19(17)25-22(29-20)26-21(27)24-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H2,24,25,26,27)
InChIKeyPHFSRSVSGZSPCN-UHFFFAOYSA-N
XLogP5.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082763
4-benzoyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41073963
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7590116
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
CID 121081229
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43994655
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7590058
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7590113
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849484
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
4-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018256
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(dimethylamino)benzamide
CID 7590088
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848238

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea (CID 121082762) is 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea is COc1ccc(Cl)c2sc(NC(=O)NC(c3ccccc3)c3ccccc3)nc12.
What is the InChIKey of 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is PHFSRSVSGZSPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-28-17-13-12-16(23)20-19(17)25-22(29-20)26-21(27)24-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H2,24,25,26,27).
What are the key properties of 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea?
1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 423.93 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).