1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid

C17H18N4O5S2 — CID 72698602

IUPAC1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H14N4O2S.CH4O3S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12;1-5(2,3)4/h1-8,10,21H,9H2,(H2,18,19,20,22);1H3,(H,2,3,4)
InChIKeyUJYHOKCIZXHJLJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.74
Rot. Bonds4

About 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid

1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid (PubChem CID 72698602) has the molecular formula C17H18N4O5S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid
PubChem CID72698602
Molecular FormulaC17H18N4O5S2
Molecular Weight422.49 g/mol
Exact Mass422.07
IUPAC Name1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H14N4O2S.CH4O3S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12;1-5(2,3)4/h1-8,10,21H,9H2,(H2,18,19,20,22);1H3,(H,2,3,4)
InChIKeyUJYHOKCIZXHJLJ-UHFFFAOYSA-N
XLogP2.74
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-{[4-(3-Pyridinyl)-1,3-thiazol-2-yl]amino}phenol
CID 704553
1-[(1r)-1-(3-Methoxyphenyl)ethyl]-3-(4-Pyridin-4-Yl-1,3-Thiazol-2-Yl)urea
CID 56603818
Rki-1447
CID 60138149
4-[2-(4-Methyl-pyridin-2-ylamino)-thiazol-4-yl]-phenol
CID 972804
4-{[4-(4-Pyridinyl)-1,3-thiazol-2-yl]amino}phenol
CID 704494
3-Methyl-4-(4-pyridin-3-yl-thiazol-2-ylamino)-phenol
CID 973002
1-(3-Methoxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea
CID 53492330
2-(3-Hydroxyphenyl)-N-(4-pyridin-4-yl-thiazol-2-yl)-acetamide
CID 60097406
2-(2-hydroxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097661
2-(4-hydroxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 60097708
3-[(3-Methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 67450910
1-[(3-Ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405222

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid?
The IUPAC name of 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid (CID 72698602) is 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid.
What is the SMILES notation for 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid?
The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid is CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid?
The InChIKey is UJYHOKCIZXHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S.CH4O3S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12;1-5(2,3)4/h1-8,10,21H,9H2,(H2,18,19,20,22);1H3,(H,2,3,4).
What are the key properties of 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid?
1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid has a molecular weight of 422.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;methanesulfonic acid is sourced from PubChem (CID 72698602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).