(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C26H31N5O3S — CID 178018166

IUPAC(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
SMILES[H]/N=C(\N=C\CCC)c1ccc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2CCCC)c(O)c1
InChIInChI=1S/C26H31N5O3S/c1-4-6-8-18-10-9-17(3)14-21(18)31-23(33)16-35-26(31)30-25(34)29-20-12-11-19(15-22(20)32)24(27)28-13-7-5-2/h9-15,27,32H,4-8,16H2,1-3H3,(H,29,34)/b27-24-,28-13+,30-26-
InChIKeyQTFJXJJPHAUADN-GCNATJIMSA-N
MW493.63 g/mol
LogP5.91
Rot. Bonds8

About (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 178018166) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
PubChem CID178018166
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
SMILES[H]/N=C(\N=C\CCC)c1ccc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2CCCC)c(O)c1
InChIInChI=1S/C26H31N5O3S/c1-4-6-8-18-10-9-17(3)14-21(18)31-23(33)16-35-26(31)30-25(34)29-20-12-11-19(15-22(20)32)24(27)28-13-7-5-2/h9-15,27,32H,4-8,16H2,1-3H3,(H,29,34)/b27-24-,28-13+,30-26-
InChIKeyQTFJXJJPHAUADN-GCNATJIMSA-N
XLogP5.91
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?
The IUPAC name of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 178018166) is (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.
What is the SMILES notation for (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?
The canonical SMILES for (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is [H]/N=C(\N=C\CCC)c1ccc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2CCCC)c(O)c1.
What is the InChIKey of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?
The InChIKey is QTFJXJJPHAUADN-GCNATJIMSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-4-6-8-18-10-9-17(3)14-21(18)31-23(33)16-35-26(31)30-25(34)29-20-12-11-19(15-22(20)32)24(27)28-13-7-5-2/h9-15,27,32H,4-8,16H2,1-3H3,(H,29,34)/b27-24-,28-13+,30-26-.
What are the key properties of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?
(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 493.63 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-hydroxyphenyl]-3-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 178018166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).