(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C11H15N3O3S — CID 94230878

IUPAC(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCCNC(=O)Nc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-2-3-6-12-10(17)14-11-13-7-8(18-11)4-5-9(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)(H2,12,13,14,17)/b5-4+
InChIKeyQIQXQEKZPWXWCS-SNAWJCMRSA-N
MW269.33 g/mol
LogP2.16
Rot. Bonds6

About (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 94230878) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID94230878
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCCNC(=O)Nc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C11H15N3O3S/c1-2-3-6-12-10(17)14-11-13-7-8(18-11)4-5-9(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)(H2,12,13,14,17)/b5-4+
InChIKeyQIQXQEKZPWXWCS-SNAWJCMRSA-N
XLogP2.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971183
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 112603830
3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77021775
(E)-3-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 114032024
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
4-[(5-propyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 122088969
3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907831
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907671
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76906136

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 94230878) is (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CCCCNC(=O)Nc1ncc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is QIQXQEKZPWXWCS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-2-3-6-12-10(17)14-11-13-7-8(18-11)4-5-9(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)(H2,12,13,14,17)/b5-4+.
What are the key properties of (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 269.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(butylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 94230878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).