1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C31H24FN5O2S — CID 19081296

IUPAC1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(Cc3nc4ccccc4s3)C2=O)c1
InChIInChI=1S/C31H24FN5O2S/c1-19-9-8-10-20(17-19)33-31(39)36-29-30(38)37(18-27-34-24-14-5-7-16-26(24)40-27)25-15-6-3-12-22(25)28(35-29)21-11-2-4-13-23(21)32/h2-17,29H,18H2,1H3,(H2,33,36,39)
InChIKeyHZHMRMVHVHPYRY-UHFFFAOYSA-N
MW549.63 g/mol
LogP6.28
Rot. Bonds5

About 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 19081296) has the molecular formula C31H24FN5O2S and a molecular weight of 549.63 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID19081296
Molecular FormulaC31H24FN5O2S
Molecular Weight549.63 g/mol
Exact Mass549.16
IUPAC Name1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(Cc3nc4ccccc4s3)C2=O)c1
InChIInChI=1S/C31H24FN5O2S/c1-19-9-8-10-20(17-19)33-31(39)36-29-30(38)37(18-27-34-24-14-5-7-16-26(24)40-27)25-15-6-3-12-22(25)28(35-29)21-11-2-4-13-23(21)32/h2-17,29H,18H2,1H3,(H2,33,36,39)
InChIKeyHZHMRMVHVHPYRY-UHFFFAOYSA-N
XLogP6.28
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 19081296) is 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(Cc3nc4ccccc4s3)C2=O)c1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is HZHMRMVHVHPYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O2S/c1-19-9-8-10-20(17-19)33-31(39)36-29-30(38)37(18-27-34-24-14-5-7-16-26(24)40-27)25-15-6-3-12-22(25)28(35-29)21-11-2-4-13-23(21)32/h2-17,29H,18H2,1H3,(H2,33,36,39).
What are the key properties of 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 549.63 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19081296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).