(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid

C25H19ClN2O3S — CID 44601514

IUPAC(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid
SMILESO=C(O)CC/C(=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C25H19ClN2O3S/c26-20-9-2-1-8-19(20)24(31)27-18-7-5-6-16(15-18)14-17(12-13-23(29)30)25-28-21-10-3-4-11-22(21)32-25/h1-11,14-15H,12-13H2,(H,27,31)(H,29,30)/b17-14-
InChIKeyIKRFYXITZMEOMH-VKAVYKQESA-N
MW462.96 g/mol
LogP6.61
Rot. Bonds7

About (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid

(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid (PubChem CID 44601514) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid
PubChem CID44601514
Molecular FormulaC25H19ClN2O3S
Molecular Weight462.96 g/mol
Exact Mass462.08
IUPAC Name(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid
SMILESO=C(O)CC/C(=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C25H19ClN2O3S/c26-20-9-2-1-8-19(20)24(31)27-18-7-5-6-16(15-18)14-17(12-13-23(29)30)25-28-21-10-3-4-11-22(21)32-25/h1-11,14-15H,12-13H2,(H,27,31)(H,29,30)/b17-14-
InChIKeyIKRFYXITZMEOMH-VKAVYKQESA-N
XLogP6.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
CID 6518634
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid?
The IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid (CID 44601514) is (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid?
The canonical SMILES for (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid is O=C(O)CC/C(=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid?
The InChIKey is IKRFYXITZMEOMH-VKAVYKQESA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c26-20-9-2-1-8-19(20)24(31)27-18-7-5-6-16(15-18)14-17(12-13-23(29)30)25-28-21-10-3-4-11-22(21)32-25/h1-11,14-15H,12-13H2,(H,27,31)(H,29,30)/b17-14-.
What are the key properties of (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid?
(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid has a molecular weight of 462.96 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 44601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).