1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea

C26H24FN5O3S — CID 166375493

IUPAC1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea
SMILESCc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C(CO)CO
InChIInChI=1S/C26H24FN5O3S/c1-14-9-16(25-30-22-10-17(27)4-8-24(22)36-25)3-6-20(14)31-26(35)29-18-5-7-23-21(11-18)28-15(2)32(23)19(12-33)13-34/h3-11,19,33-34H,12-13H2,1-2H3,(H2,29,31,35)
InChIKeyXDMMZMNFJWTYKX-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.24
Rot. Bonds6

About 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea

1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea (PubChem CID 166375493) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea
PubChem CID166375493
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Name1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea
SMILESCc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C(CO)CO
InChIInChI=1S/C26H24FN5O3S/c1-14-9-16(25-30-22-10-17(27)4-8-24(22)36-25)3-6-20(14)31-26(35)29-18-5-7-23-21(11-18)28-15(2)32(23)19(12-33)13-34/h3-11,19,33-34H,12-13H2,1-2H3,(H2,29,31,35)
InChIKeyXDMMZMNFJWTYKX-UHFFFAOYSA-N
XLogP5.24
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea?
The IUPAC name of 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea (CID 166375493) is 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea.
What is the SMILES notation for 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea?
The canonical SMILES for 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea is Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C(CO)CO.
What is the InChIKey of 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea?
The InChIKey is XDMMZMNFJWTYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c1-14-9-16(25-30-22-10-17(27)4-8-24(22)36-25)3-6-20(14)31-26(35)29-18-5-7-23-21(11-18)28-15(2)32(23)19(12-33)13-34/h3-11,19,33-34H,12-13H2,1-2H3,(H2,29,31,35).
What are the key properties of 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea?
1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea has a molecular weight of 505.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea is sourced from PubChem (CID 166375493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).